{"code":"SASDXB2","status":"Published","type_of_curve":"SEC-SAS","angular_unit":"1/A","project":{"title":"Integrative Structural Characterization of <i>Candida glabrata</i>\n              Phosphoglycerate Kinase by Small-Angle X-ray Scattering and AlphaFold: Implications for Therapeutic Targeting in Candidiasis","publication":{"title":"Integrative Structural Characterization of <i>Candida glabrata</i>\n              Phosphoglycerate Kinase by Small-Angle X-ray Scattering and AlphaFold: Implications for Therapeutic Targeting in Candidiasis","author_list":"Cuéllar-Cruz M, Maqueda Cabrera E, Siliqi D, Moreno A","journal":"ACS Omega","doi":"10.1021/acsomega.5c11751","pmid":null,"published_date":"2026 Jan 21"},"status":"released","submitted_date":"2025-03-13","released_date":"2026-01-22"},"pddf_data":"https://www.sasbdb.org/media/p_of_R_files/SASDXB2.out","intensities_data":"https://www.sasbdb.org/media/intensities_files/SASDXB2.dat","intensities_log_plot":"https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDXB2_dat_img.png","intensities_kratky_plot":"https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDXB2_kratky_img.png","pddf_plot":"https://www.sasbdb.org/media/p_of_R_files/pofr_images/SASDXB2_pofr_img.png","intensities_guinier_plot":"https://www.sasbdb.org/media/intensities_files/scattering_plots/SASDXB2_guinier_img.png","sascif_data":"https://www.sasbdb.org/media/sascif/sascif_files/SASDXB2.sascif","experiment":{"instrument":{"detector":{"type":null,"name":"Eiger 4M","resolution":75.0},"name":"Diamond Light Source","city":"Didcot","country":"UK","beamline_name":"B21","beam_geometry":null,"type_of_source":"X-ray synchrotron","point_source":null,"line_collimation":null,"sample_path_length":null,"line_collimation_slitlength":null,"line_collimation_integrationwidth":null,"xray_energy":null,"beam_profile_ah":null,"beam_profile_al":null},"sample":{"molecule":[{"long_name":"Phosphoglycerate kinase","short_name":"PgK","sequence":"MSLSSKLTVQDLELKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHNPRYVVLASHLGRPNGE\r\nRNEKYSLAPVAEELQSLLGKPVTFLNDCVGSEVDSAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKA\r\nSAEDVAKFRKELCSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLTKELQYFGKALENPTRPFLAIL\r\nGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENAEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVL\r\nPVDFVIADAFSADANTKIVSDKEGIPAGWQGLDNGPESRKLFAATIAKAKTIVWNGPPGVFEFEKFASGT\r\nKAMLDEVVKSSTSGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKN","organism":"Nakaseomyces glabratus","uniprot_code":"A0A0W0EGC5","uniprot_range_first":1,"uniprot_range_last":416,"oligomerization":"monomer","molecular_type":"protein","uniprot_sequence":"MSLSSKLTVQDLELKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHNPRYVVL\nASHLGRPNGERNEKYSLAPVAEELQSLLGKPVTFLNDCVGSEVDSAVKASAPGSVILLEN\nLRYHIEEEGSRKVDGQKVKASAEDVAKFRKELCSLADVYINDAFGTAHRAHSSMVGFDLP\nQRAAGFLLTKELQYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAF\nTFKKVLENAEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFVIADAFSADANTKIVS\nDKEGIPAGWQGLDNGPESRKLFAATIAKAKTIVWNGPPGVFEFEKFASGTKAMLDEVVKS\nSTSGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKN","mw":44.617,"total_mw":44.617,"number_molecules":1,"complex_state":false,"deuteration":null,"molecule_source":"biological","molecule_description":""}],"buffer":{"name":"50 mM sodium phosphate, 500 mM NaCl, 500 mM imidazole, 1 mM phenylmethylsulfonyl fluoride (PMSF)","concentration_unit":null,"comment":null,"additive":null,"concentration":null,"pka":null,"ph":8.5,"deuteration":null},"purity_method":null,"name":"Phosphoglycerate kinase","ext_coefficient":null,"contrast":null,"specific_vol":null,"dry_vol":null,"absorbption":null,"deuteration":null,"mixture":null},"contributor":[{"affiliation":[{"short_name":null,"address":"Bari, Italy","full_name":"CNR - Institute of Crystallography, Bari, Italy","webpage":"http://www.ba.ic.cnr.it"}],"contributor_name":"Dritan","contributor_surname":"Siliqi","orcid":"https://orcid.org/0000-0003-1415-8725"}],"concentration_method":null,"concentration_unit":null,"date":"2025-02-13","storage_temperature":4.0,"cell_temperature":15.0,"exposure_time":3.0,"number_of_frames":600,"wavelength":0.09464,"sample_detector_distance":3.733,"concentration_min":null,"concentration_max":6.0,"sample_volume":50.0,"flow_rate":0.04,"s_min":0.045,"s_max":3.399,"total_exposure_time":null,"seccolumn":1},"fits":[{"models":[{"model_plot":"https://www.sasbdb.org/media/pdb_file/images/SASDXB2_fit1_model1_img.png","software":"GASBOR","pdb_link":[],"model_title":null,"type_of_model":"dummy","software_version":null,"model_data":"https://www.sasbdb.org/media/pdb_file/SASDXB2_fit1_model1.cif","model_mw":null,"bead_radius":null,"log":"https://www.sasbdb.org/media/log_files/GASBORon_2877.log","symmetry":null,"comment":"Calpha model obtain from GASBOR","user":396}],"fit_unit":"1/A","fit_plot":"https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDXB2_fit1_fixed_fit_img.png","software":"GASBOR","chi_square_value":1.67,"p_value":0.0132,"fit_residual_plot":"SASDXB2_fit1_fitresiduals_img.png","fit_data":"https://www.sasbdb.org/media/fitting_files/SASDXB2_fit1.fir","fit_log":"https://www.sasbdb.org/media/fitting_files/log_files/GASBORon_2877.log","software_version":null,"description":"Gasbor Model"},{"models":[{"model_plot":"https://www.sasbdb.org/media/pdb_file/images/SASDXB2_fit2_model1_img.png","software":"AlphaFold","pdb_link":[],"model_title":null,"type_of_model":"atomic","software_version":null,"model_data":"https://www.sasbdb.org/media/pdb_file/SASDXB2_fit2_model1.cif","model_mw":null,"bead_radius":null,"log":null,"symmetry":null,"comment":"AlphaFold model","user":396}],"fit_unit":"1/A","fit_plot":"https://www.sasbdb.org/media/fitting_files/scattering_plots/SASDXB2_fit2_fixed_fit_img.png","software":"CRYSOL","chi_square_value":0.1,"p_value":0.0,"fit_residual_plot":"SASDXB2_fit2_fitresiduals_img.png","fit_data":"https://www.sasbdb.org/media/fitting_files/SASDXB2_fit2.fit","fit_log":"https://www.sasbdb.org/media/fitting_files/log_files/AF-A0A0W0EGC5-F1-model_v4_Zq1K1W7.log","software_version":null,"description":"AlphaFold model"}],"estimated_volume_method":null,"pddf_software":"ATSAS GNOM","pddf_software_version":"4.0","i0_calibration_standard":null,"description":null,"experiment_description":"Synchrotron SAXS data from solutions of Phosphoglycerate kinase enzyme in 50 mM sodium phosphate, 500 mM NaCl, 500 mM imidazole, and 1 mM phenylmethylsulfonyl fluoride (PMSF) at pH 8.5 were collected on the B21 beam line at the Diamond Light Source (Didcot, UK) using a Eiger 4M detector at a sample-detector distance of 3.7 m and at a wavelength of λ = 0.094 nm (I(s) vs s, where s = 4πsinθ/λ, and 2θ is the scattering angle). In-line size-exclusion chromatography (SEC) SAS was employed. The SEC parameters were as follows: A 50.00 μl sample at 6 mg/ml was injected at a 0.07 ml/min flow rate onto a GE Superdex 200 Increase 10/300 column at 15°C. 620 successive 3 second frames were collected. The data were normalized to the intensity of the transmitted beam and radially averaged; the scattering of the solvent-blank was subtracted.","tags":[],"intensity_unit":"arbitrary","experimental_mw":47.0,"experimental_mw_error":null,"guinier_i0_mw":null,"guinier_i0_mw_error":null,"porod_mw":46.5,"porod_mw_error":null,"pddf_i0":0.05492,"pddf_i0_error":null,"guinier_i0":0.0548792,"guinier_i0_error":null,"pddf_rg":2.89,"pddf_rg_error":null,"guinier_rg":2.86,"guinier_rg_error":0.179,"pddf_dmax":10.3,"pddf_dmax_error":null,"porod_volume":79.0,"porod_volume_error":null,"estimated_volume":null,"estimated_volume_error":null,"guinier_point_first":3,"guinier_point_last":277,"pddf_point_first":null,"pddf_point_last":null,"i0_calibration_standard_data":null,"intensities_log_log_plot":"SASDXB2_datloglog_img.png","symmetry":null,"last_modified":"2026-01-22T09:29:53.275504+01:00","bragg_peak":[]}